N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide

C26H26ClFN2O2S — CID 4204229

IUPACN-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26ClFN2O2S/c1-2-3-14-29(26(32)19-6-10-21(28)11-7-19)17-24(31)30-15-12-23-22(13-16-33-23)25(30)18-4-8-20(27)9-5-18/h4-11,13,16,25H,2-3,12,14-15,17H2,1H3
InChIKeyGOQQJDASPMYLGN-UHFFFAOYSA-N
MW485.02 g/mol
LogP5.96
Rot. Bonds7

About N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide

N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 4204229) has the molecular formula C26H26ClFN2O2S and a molecular weight of 485.02 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide
PubChem CID4204229
Molecular FormulaC26H26ClFN2O2S
Molecular Weight485.02 g/mol
Exact Mass484.14
IUPAC NameN-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26ClFN2O2S/c1-2-3-14-29(26(32)19-6-10-21(28)11-7-19)17-24(31)30-15-12-23-22(13-16-33-23)25(30)18-4-8-20(27)9-5-18/h4-11,13,16,25H,2-3,12,14-15,17H2,1H3
InChIKeyGOQQJDASPMYLGN-UHFFFAOYSA-N
XLogP5.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide (CID 4204229) is N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is GOQQJDASPMYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2S/c1-2-3-14-29(26(32)19-6-10-21(28)11-7-19)17-24(31)30-15-12-23-22(13-16-33-23)25(30)18-4-8-20(27)9-5-18/h4-11,13,16,25H,2-3,12,14-15,17H2,1H3.
What are the key properties of N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide?
N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 485.02 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 4204229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).